The research group is well known for its relevant experience in the following fields:
- Development of innovative, theoretical and applicative crystallographic methodologies, aimed at improving and automating the structural characterization process from microcrystalline powder diffraction data (studies on crystalline cell, space group, intensity extraction, atomic solution, Rietveld refinement, qualitative analysis).
- Development of new computing algorithms and software packages, in particular, EXPO and QUALX. EXPO is devoted to the ab-initio and non ab-initio structure solution; QUALX to the identification of the crystalline phase(s) present in a mixture. EXPO and QUALX are widely used by the national and international scientific community. The spread of such programs is continuously increasing: to date, 5832 users are registered for EXPO and 4809 for QUALX. A QUALX web version and an on-line database (OChemDb) for searching and statistically analyzing of structural crystallographic information are in development.
- Crystallization of small and medium size molecules.
- Structure solution of small molecules (up to 100 atoms in the a.u.) from X-ray powder diffraction data and/or qualitative analysis.
- Structure solution of small and medium size molecules (up to 150 non-H atoms in the a.u.) from single crystal (size of about 0.1-0.3 mm) X-ray diffraction data.
The activity devoted to structure solution is carried out in collaboration with national and international research groups operating in different scientific and technological fields interested in investigating the structure-property relationships of organic, metallorganic, inorganic compounds such as, organometallic intermediate precursors of drugs, inorganic compounds of interest for energy saving, new blends of silicates proposed as alternative cathodes in lithium ion batteries, phosphates with luminescent properties, dielectric materials for the ULTCC-I technology.
Dott.ssa ANGELA ALTOMARE
Institute of Crystallography, IC-CNR, Bari
Tel.: +39 080 5929155; e-mail: angela.altomareATic.cnr.it
FACILITIES AND LABORATORIES :
Single crystal X-ray diffraction laboratory (KappaCCD@IC-Bari). Person in charge: Dr. A. Moliterni. Single crystal diffraction study uses the KappaCCD Nonius-Bruker X-ray diffractometer.
Powder X-ray diffraction laboratory (RINT2500@IC-Bari). Person in charge: Dr. R. Rizzi. Microcrystalline powder diffraction study uses the rotating anode RINT2500 Rigaku X-ray diffractometer.
Laboratory of crystallographic preparations: Responsible Dr. D. Siliqi. The activity devoted to the crystallization of small and medium size molecules uses the following instrumentation: an optic microscope equipped with a video camera, two fume hoods, two security boxes, one for flammable products and one for acids and bases, one centrifuge, an analytical precision balance, a heater, an ultrasonic radiator, a laboratory refrigerator at room temperature, one at T = 4 ° C, and one laboratory freezer at T = -80 °C.
GROUP RELATED PROJECTS :
GROUP RELATED PUBLICATIONS :
- A. Altomare, C. Cuocci, A. Moliterni, R. Rizzi, N. Corriero, A. Falcicchio (2017). ‘The Shift_and_Fix procedure in EXPO: Advances for solving ab-initio crystal structure by powder diffraction data’. J. Appl. Cryst. 50, In Press. DOI: 10.1107/S1600576717015400.
- F. Del Bello, A. Bonifazi, G. Giorgioni, R. Petrelli, W. Quaglia, A. Altomare, A. Falcicchio, R. Matucci, G. Vistoli, A. Piergentili (2017). ‘Novel muscarinic acetylcholine receptor hybrid ligands embedding quinuclidine and 1,4-dioxane fragments’. European Journal of Medicinal Chemistry 137, 327 -337.
- M. Valant, J. Popović, M.V. Mihelj, S. Burazer, A. Altomare, A. Moliterni. (2017). ‘Oxide Crystal Structure with Square-Pyramidally Coordinated Vanadium for Integrated Electronics Manufactured at Ultralow Processing Temperatures’. ACS Sustainable Chem. Eng. 5, 5662–5668.
- A. Altomare, N. Corriero, C. Cuocci, A. Falcicchio, A. Moliterni and R. Rizzi (2015). ‘QUALX2.0: a qualitative phase analysis software using the freely available database POW COD’. J. Appl. Cryst. 48, 598-603.
- A. Altomare, C. Cuocci, C. Giacovazzo, A. Moliterni, R. Rizzi, N. Corriero, A. Falcicchio (2013). ‘EXPO2013: a kit of tools for phasing crystal structures from powder data’. J. Appl. Cryst., 46, 1231-1235.